Nitenpyram_CONF38_gas

Title:	Nitenpyram_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15ClN4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Nitenpyram_CONF38_gas
Cl	5.197479	-2.190851	-0.061653
O	-5.323543	2.011902	-0.356636
O	-3.841994	3.054557	0.788403
N	-1.178674	-0.015483	-0.193627
N	-1.436953	1.926096	1.047242
N	2.868200	-2.407083	1.072021
N	-4.208578	2.094957	0.112175
C	-0.509842	-0.792423	0.837332
C	-1.544800	-0.796037	-1.369672
C	-2.003941	1.008447	0.240580
C	0.930709	-1.106045	0.524843
C	-1.568503	0.014546	-2.653242
C	1.664535	-0.441477	-0.449876
C	1.594858	-2.089377	1.247262
C	-3.325247	1.035440	-0.138896
C	2.993156	-0.767609	-0.650232
C	-0.041094	2.297299	0.993708
C	3.538461	-1.760541	0.151301
H	-1.054284	-1.732249	1.001580
H	-0.571675	-0.256406	1.785438
H	-0.785998	-1.573809	-1.468843
H	-2.493305	-1.328375	-1.224672
H	-2.320462	0.800896	-2.638546
H	-0.598508	0.477181	-2.835811
H	-1.789408	-0.639133	-3.496371
H	-2.093475	2.640825	1.334331
H	1.197673	0.326603	-1.052794
H	1.071715	-2.653576	2.013992
H	-3.776943	0.221714	-0.677403
H	3.588934	-0.270621	-1.401926
H	0.070551	3.243515	1.517031
H	0.312193	2.435034	-0.030042
H	0.614381	1.578312	1.485452

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.727095
O2	N7	1.212365
O3	N7	1.229838
N4	C9	1.458216
N4	C10	1.384931
N4	C8	1.453908
N5	C10	1.346944
N5	H26	1.012067
N5	C17	1.445365
N6	C14	1.324027
N6	C18	1.309577
N7	C15	1.402101
C8	C11	1.507049
C8	H20	1.090891
C8	H19	1.098484
C9	H22	1.097301
C9	H21	1.091121
C9	C12	1.518275
C10	C15	1.374984
C11	C13	1.389327
C11	C14	1.389217
C12	H24	1.090070
C12	H23	1.088120
C12	H25	1.089478
C13	H27	1.082320
C13	C16	1.382656
C14	H28	1.086220
C15	H29	1.075253
C16	C18	1.387706
C16	H30	1.080274
C17	H31	1.087040
C17	H33	1.090138
C17	H32	1.091717

Total SCF energy

	Value	Units
Total Energy	-1257.83298940	Eh
Nuclear Repulsion	1432.81589344	Eh
Electronic Energy	-2690.64888285	Eh
One Electron Energy	-4564.64167733	Eh
Two Electron Energy	1873.99279449	Eh
Potential Energy	-2511.73918992	Eh
Kinetic Energy	1253.90620052	Eh
Virial Ratio	2.00313164
Dispersion correction	-0.016178253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.95833	16.23349	1.27516
y	6.64630	-7.15050	-0.50421
z	-5.81799	5.39509	-0.42290
μ [Debye]			3.64738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8329894	Eh
Final Single Point Energy	-1257.84916765
Nuclear Repulsion	1432.81589344	Eh
Dispersion correction	-0.016178253	Eh

Report data

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